(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide

C21H18FN3OS — CID 1405180

IUPAC(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)NCc2cccs2)c(C)n1-c1ccccc1F
InChIInChI=1S/C21H18FN3OS/c1-14-10-16(15(2)25(14)20-8-4-3-7-19(20)22)11-17(12-23)21(26)24-13-18-6-5-9-27-18/h3-11H,13H2,1-2H3,(H,24,26)/b17-11-
InChIKeyYUVZHFNSYKQLIJ-BOPFTXTBSA-N
MW379.46 g/mol
LogP4.52
Rot. Bonds5

About (Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide

(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 1405180) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID1405180
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC Name(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)NCc2cccs2)c(C)n1-c1ccccc1F
InChIInChI=1S/C21H18FN3OS/c1-14-10-16(15(2)25(14)20-8-4-3-7-19(20)22)11-17(12-23)21(26)24-13-18-6-5-9-27-18/h3-11H,13H2,1-2H3,(H,24,26)/b17-11-
InChIKeyYUVZHFNSYKQLIJ-BOPFTXTBSA-N
XLogP4.52
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 1405180) is (Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)NCc2cccs2)c(C)n1-c1ccccc1F.
What is the InChIKey of (Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is YUVZHFNSYKQLIJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H18FN3OS/c1-14-10-16(15(2)25(14)20-8-4-3-7-19(20)22)11-17(12-23)21(26)24-13-18-6-5-9-27-18/h3-11H,13H2,1-2H3,(H,24,26)/b17-11-.
What are the key properties of (Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 379.46 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 1405180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).